N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide

C14H18N4S2 — CID 7504100

IUPACN-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
SMILESCSCCCNC(=S)N1CCn2c1nc1ccccc12
InChIInChI=1S/C14H18N4S2/c1-20-10-4-7-15-14(19)18-9-8-17-12-6-3-2-5-11(12)16-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,19)
InChIKeyFCEIFIHXBQWIRU-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.48
Rot. Bonds4

About N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide

N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide (PubChem CID 7504100) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
PubChem CID7504100
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC NameN-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
SMILESCSCCCNC(=S)N1CCn2c1nc1ccccc12
InChIInChI=1S/C14H18N4S2/c1-20-10-4-7-15-14(19)18-9-8-17-12-6-3-2-5-11(12)16-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,19)
InChIKeyFCEIFIHXBQWIRU-UHFFFAOYSA-N
XLogP2.48
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504061
N-(2-ethoxyphenyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 66504659
N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711615
N-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 56737614
N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73401132
N-(2-methylphenyl)-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole-1-carbothioamide
CID 66504623
N-[4-(difluoromethylsulfanyl)phenyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 24501834
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73400196
N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 73400994
(2S)-2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]-3-methylbutanoate
CID 8015917
2-[[2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73256694
2-[6-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)hexanoylamino]acetate
CID 8016164

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide (CID 7504100) is N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide is CSCCCNC(=S)N1CCn2c1nc1ccccc12.
What is the InChIKey of N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide?
The InChIKey is FCEIFIHXBQWIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-20-10-4-7-15-14(19)18-9-8-17-12-6-3-2-5-11(12)16-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,19).
What are the key properties of N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide?
N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide has a molecular weight of 306.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide is sourced from PubChem (CID 7504100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).